PC-Compound ::= { id { id cid 22219640 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, element { s, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18 }, aid2 { 5, 10, 6, 7, 10, 8, 9, 27, 10, 11, 11, 8, 19, 20, 9, 21, 22, 23, 24, 25, 26, 12, 13, 14, 15, 16, 17, 28, 18, 29, 30, 31, 32, 18, 33, 34 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { 3232, 10, -3 }, { 48198, 10, -4 }, { 59954, 10, -4 }, { 45411, 10, -4 }, { 2923, 10, -3 }, { 58144, 10, -4 }, { 44131, 10, -4 }, { 64021, 10, -4 }, { 50009, 10, -4 }, { 4232, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 56435, 10, -4 }, { 63716, 10, -4 }, { 39824, 10, -4 }, { 38991, 10, -4 }, { 68328, 10, -4 }, { 69162, 10, -4 }, { 51718, 10, -4 }, { 44436, 10, -4 }, { 63598, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 5135, 10, -3 }, { 3732, 10, -3 } }, y { { 8051, 10, -4 }, { 16141, 10, -4 }, { 32322, 10, -4 }, { -146, 10, -3 }, { -146, 10, -3 }, { 15096, 10, -4 }, { 25277, 10, -4 }, { 23186, 10, -4 }, { 33367, 10, -4 }, { 8051, 10, -4 }, { -7337, 10, -4 }, { -17337, 10, -4 }, { -22337, 10, -4 }, { -22337, 10, -4 }, { -32337, 10, -4 }, { -17337, 10, -4 }, { -32337, 10, -4 }, { -37337, 10, -4 }, { 9136, 10, -4 }, { 12378, 10, -4 }, { 29736, 10, -4 }, { 2181, 10, -3 }, { 18726, 10, -4 }, { 26653, 10, -4 }, { 39327, 10, -4 }, { 36085, 10, -4 }, { 37337, 10, -4 }, { -19237, 10, -4 }, { -35437, 10, -4 }, { -11968, 10, -4 }, { -14237, 10, -4 }, { -22707, 10, -4 }, { -35437, 10, -4 }, { -43537, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 12, 12, 13, 14, 15, 17 }, aid2 { 5, 10, 10, 11, 11, 13, 14, 15, 17, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 27, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07380004000000000000000000000000001600000003C4000 00000000000001C000001C04104000000C00C11B04331087C81000A4022262240082D0092000A8 0988A02804988868A28099119420086890028888071080800E8000000000100000000000000020 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "3-(o-tolyl)-5-piperazin-1-yl-1,2,4-thiadiazole" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "3-(2-methylphenyl)-5-(1-piperazinyl)-1,2,4-thiadiazole" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "3-(2-methylphenyl)-5-piperazin-1-yl-1,2,4-thiadiazole" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "3-(2-methylphenyl)-5-piperazin-1-yl-1,2,4-thiadiazole" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "3-(o-tolyl)-5-piperazino-1,2,4-thiadiazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C13H16N4S/c1-10-4-2-3-5-11(10)12-15-13(18-16-12)17- 8-6-14-7-9-17/h2-5,14H,6-9H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "QEGTYMGERWEQLV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 26, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 260109568, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C13H16N4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 26035794, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=CC=CC=C1C2=NSC(=N2)N3CCNCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=CC=CC=C1C2=NSC(=N2)N3CCNCC3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 693, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 260109568, 10, -6 } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }